GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p214_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323040
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H7N
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.198697572 Eh

Spin

S^2

S**2 before annihilation = 2.0354

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0076 2.1512 0.0001 2.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2260 -74.6866 -82.2868 0.6449 -0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.198697572 Eh
Zero-point correction 0.156156 Eh
Thermal correction to Energy 0.165459 Eh
Thermal correction to Enthalpy 0.166403 Eh
Thermal correction to Gibbs Free Energy 0.120469 Eh
Sum of electronic and zero-point Energies -554.042542 Eh
Sum of electronic and thermal Energies -554.033239 Eh
Sum of electronic and thermal Enthalpies -554.032295 Eh
Sum of electronic and thermal Free Energies -554.078228 Eh

Spin

S^2

S**2 before annihilation = 2.0354

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0076 2.1512 0.0001 2.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2260 -74.6867 -82.2868 0.6449 -0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.360256418 Eh

Energy Value Units
HF -554.3602564 Eh

Spin

S^2

S**2 before annihilation = 2.0321

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1145 2.2741 0.0001 2.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5662 -76.9250 -84.9472 0.7156 -0.0003 -0.0000

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